MMsINC Database Search


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MMsINC code: MMs00890902

Type: Neutral
Formula: C₂₄H₂₂N₃+

SMILES:

[nH+]1c2c(n3c1NC(=CC3c1ccccc1C)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C24H21N3/c1-16-11-13-18(14-12-16)21-15-23(19-8-4-3-7-17(19)2)27-22-10-6-5-9-20(22)25-24(27)26-21/h3-15,23H,1-2H3,(H,25,26)/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2041 kcal/mol

Physical Properties
Molecular Weight: 352.461 g/mol	logS: -7.27625	SlogP: 5.22374	Reactive groups: 0

Topological Properties
Globularity: 0.103546	Sterimol/B1: 4.0435	Sterimol/B2: 4.78973	Sterimol/B3: 5.99597
Sterimol/B4: 6.11178	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 621.568	Positive charged surface: 383.42	Negative charged surface: 238.149	Volume: 365
Hydrophobic surface: 551.958	Hydrophilic surface: 69.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00890903
CHEMDIV-ZINC02917792